GENERAL INFO

Title: /65 65_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475376
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H30BN2O4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.92778033 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8880 -1.8054 -0.5348 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4045 -125.0949 -133.3615 -0.7002 -0.8731 -2.0782

JOB |

Energies

Energy Value Units
SCF Done: -1061.92778033 Eh
Zero-point correction 0.459299 Eh
Thermal correction to Energy 0.487193 Eh
Thermal correction to Enthalpy 0.488137 Eh
Thermal correction to Gibbs Free Energy 0.399673 Eh
Sum of electronic and zero-point Energies -1061.468482 Eh
Sum of electronic and thermal Energies -1061.440587 Eh
Sum of electronic and thermal Enthalpies -1061.439643 Eh
Sum of electronic and thermal Free Energies -1061.528107 Eh

Spin

S^2

S**2 before annihilation = 0.7569

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8880 -1.8054 -0.5348 2.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4045 -125.0949 -133.3615 -0.7002 -0.8731 -2.0782

JOB |

Energies

Energy Value Units
SCF Done: -1063.09719667 Eh

Energy Value Units
HF -1063.0971967 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6112 -1.7721 -0.5449 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0603 -126.4098 -135.4662 -1.0528 -0.9214 -2.0496

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